4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol

C12H17N3O2 — CID 117039134

IUPAC4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol
SMILESCN(CC(O)CCN)c1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O2/c1-15(7-10(16)4-5-13)9-2-3-11-12(6-9)17-8-14-11/h2-3,6,8,10,16H,4-5,7,13H2,1H3
InChIKeyXNDPZYVBEJMZIP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.97
Rot. Bonds5

About 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol

4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol (PubChem CID 117039134) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol.

Molecular Properties

Compound Name4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol
PubChem CID117039134
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol
SMILESCN(CC(O)CCN)c1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O2/c1-15(7-10(16)4-5-13)9-2-3-11-12(6-9)17-8-14-11/h2-3,6,8,10,16H,4-5,7,13H2,1H3
InChIKeyXNDPZYVBEJMZIP-UHFFFAOYSA-N
XLogP0.97
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine
CID 115201146
4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide
CID 115155993
4-amino-1-(3,4-difluoro-N-methylanilino)butan-2-ol
CID 117039096
2-N-(1,3-benzoxazol-6-yl)-2-N-methylpropane-1,2-diamine
CID 117039932
N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine
CID 115215548
4-amino-1-(3,4-dimethoxy-N-methylanilino)butan-2-ol
CID 117039074
N'-(1,3-benzoxazol-6-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206397
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814
4-amino-1-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]butan-2-ol
CID 117039127
1-(aminomethyl)-N-(1,3-benzoxazol-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115182634
1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone
CID 112514419
1-(1,3-benzoxazol-6-yl)-N,N-dimethylbutane-1,4-diamine
CID 116905174

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol?
The IUPAC name of 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol (CID 117039134) is 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol.
What is the SMILES notation for 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol?
The canonical SMILES for 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol is CN(CC(O)CCN)c1ccc2ncoc2c1.
What is the InChIKey of 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol?
The InChIKey is XNDPZYVBEJMZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15(7-10(16)4-5-13)9-2-3-11-12(6-9)17-8-14-11/h2-3,6,8,10,16H,4-5,7,13H2,1H3.
What are the key properties of 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol?
4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol has a molecular weight of 235.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol is sourced from PubChem (CID 117039134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).